[2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone

C17H16N4O — CID 170486274

IUPAC[2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone
SMILES[N-]=[N+]=NCCC=Cc1ccc(N)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C17H16N4O/c18-16-10-9-13(6-4-5-11-20-21-19)12-15(16)17(22)14-7-2-1-3-8-14/h1-4,6-10,12H,5,11,18H2
InChIKeyGWBCCEQJNSDTQV-UHFFFAOYSA-N
MW292.34 g/mol
LogP4.21
Rot. Bonds6

About [2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone

[2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone (PubChem CID 170486274) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is [2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone
PubChem CID170486274
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name[2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone
SMILES[N-]=[N+]=NCCC=Cc1ccc(N)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C17H16N4O/c18-16-10-9-13(6-4-5-11-20-21-19)12-15(16)17(22)14-7-2-1-3-8-14/h1-4,6-10,12H,5,11,18H2
InChIKeyGWBCCEQJNSDTQV-UHFFFAOYSA-N
XLogP4.21
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485174
4-(4-azidobut-1-enyl)-2-fluoroaniline
CID 170484952
2-amino-5-(4-azidobut-1-enyl)benzonitrile
CID 170485219
1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone
CID 170485561
1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 170486104
methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate
CID 170485808
4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde
CID 170485123
2-amino-5-(4-hydroxybut-1-enyl)benzoic acid
CID 170476973
methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate
CID 170485787
[2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone
CID 170827062
4-(4-azidobut-1-enyl)-2-bromophenol
CID 170486320

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone?
The IUPAC name of [2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone (CID 170486274) is [2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone.
What is the SMILES notation for [2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone?
The canonical SMILES for [2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone is [N-]=[N+]=NCCC=Cc1ccc(N)c(C(=O)c2ccccc2)c1.
What is the InChIKey of [2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone?
The InChIKey is GWBCCEQJNSDTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c18-16-10-9-13(6-4-5-11-20-21-19)12-15(16)17(22)14-7-2-1-3-8-14/h1-4,6-10,12H,5,11,18H2.
What are the key properties of [2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone?
[2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone has a molecular weight of 292.34 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone is sourced from PubChem (CID 170486274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).